methyl 3-[2-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]benzoate

Systemtic Name: methyl 3-[2-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]benzoate CAS Name: 3-[[1-oxo-2-[4-(phenylmethyl)-1-piperazine-1,4-diiumyl]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]benzoate Traditional Name: 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]benzoic acid methyl ester Formula: C21H27N3O3+2 MolecularWeight: 369.45738

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)NC(=O)C[NH+]2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)NC(=O)C[NH+]2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C21H25N3O3/c1-27-21(26)18-8-5-9-19(14-18)22-20(25)16-24-12-10-23(11-13-24)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,22,25)/p+2